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COMGENEX-ZINC04711259

 MMsINC code: MMs01154226
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(N1CCN(CC1)CC)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C23H29N5O/c1-5-26-11-13-27(14-12-26)23(29)22-16-19(21-7-6-10-25(21)4)24-28(22)20-9-8-17(2)15-18(20)3/h6-10,15-16H,5,11-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -3.44139  SlogP: 3.63154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122407  Sterimol/B1: 3.40416  Sterimol/B2: 3.53851  Sterimol/B3: 5.07939
  Sterimol/B4: 10.6648  Sterimol/L: 16.3288 
 
 Surface and Volume Properties
  Accessible surface: 688.704  Positive charged surface: 480.97  Negative charged surface: 207.734  Volume: 402.75
  Hydrophobic surface: 612.401  Hydrophilic surface: 76.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01154227
COMGENEX-ZINC04711259